N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide

• ChemBase ID: 359715
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H25N3O4/c1-33-21-10-6-16(7-11-21)12-22-26(32)29-15-20(14-23(29)25(31)28-22)27-24(30)19-9-8-17-4-2-3-5-18(17)13-19/h2-11,13,20,22-23H,12,14-15H2,1H3,(H,27,30)(H,28,31)/t20-,22-,23-/m0/s1
• InChIKey: KFLORAFUJZMBTR-PMVMPFDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.959271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1061995
• LogD (pH = 7.4): 2.1060948
• Log P: 2.1062012
• Molar Refractivity: 122.906 cm^3
• Polarizability: 48.46384 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -3.56
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4